Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccccc1Cc1nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)no1
InChiKey
HLHPXPWSHAUJMQ-UHFFFAOYSA-N
Route Content Hash
63cdeb27c208847f2f8161ab1dae50e4dc9d39ea7403830c17592830df66fefd
Route Signature
1dea359f100b195422946954059b92b9cda01bd3b9f464864deeedefe5c92b75
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a1000j87qddbnb7wiik",
"signature": "1dea359f100b195422946954059b92b9cda01bd3b9f464864deeedefe5c92b75",
"contentHash": "63cdeb27c208847f2f8161ab1dae50e4dc9d39ea7403830c17592830df66fefd",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0a1000j77qdd4j0cyqvh",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09575",
"moleculeId": "tyuwlu7bj5w0yedsog8phs0t",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tyuwlu7bj5w0yedsog8phs0t",
"inchikey": "HLHPXPWSHAUJMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1Cc1nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)no1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a1100j97qddks3z3d69",
"routeId": "cmisc0a1000j87qddbnb7wiik",
"moleculeId": "tyuwlu7bj5w0yedsog8phs0t",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09434722B2;1877;1803005\",\"rsmi\":\"CCO[C:8]([c:7]1[n:6][c:5]([CH2:4][c:3]2[c:2]([CH3:1])[cH:28][cH:27][cH:26][cH:25]2)[o:24][n:23]1)=[O:9].[NH2:10][CH2:11][CH2:12][c:13]1[cH:14][nH:15][c:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][c:22]12>C1CCOC1.CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F.O.[Na+].O>[CH3:1][c:2]1[c:3]([CH2:4][c:5]2[n:6][c:7]([C:8](=[O:9])[NH:10][CH2:11][CH2:12][c:13]3[cH:14][nH:15][c:16]4[cH:17][cH:18][c:19]([Cl:20])[cH:21][c:22]34)[n:23][o:24]2)[cH:25][cH:26][cH:27][cH:28]1\"}",
"molecule": {
"id": "tyuwlu7bj5w0yedsog8phs0t",
"inchikey": "HLHPXPWSHAUJMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1Cc1nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)no1"
},
"children": [
{
"id": "cmisc0a1100ja7qddf5oejj41",
"routeId": "cmisc0a1000j87qddbnb7wiik",
"moleculeId": "vbwf69p1xzxiofmcabunoao8",
"parentId": "cmisc0a1100j97qddks3z3d69",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09434722B2;1293;1802866\",\"rsmi\":\"O=[C:9](O)[CH2:10][c:11]1[c:12]([CH3:13])[cH:14][cH:15][cH:16][cH:17]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[N:7][OH:8])[NH2:18]>CCN(C(C)C)C(C)C.CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl.c1ccncc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][o:8][c:9]([CH2:10][c:11]2[c:12]([CH3:13])[cH:14][cH:15][cH:16][cH:17]2)[n:18]1\"}",
"molecule": {
"id": "vbwf69p1xzxiofmcabunoao8",
"inchikey": "ORSWVEHHYCZHPM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1noc(Cc2ccccc2C)n1"
},
"children": [
{
"id": "cmisc0a1100jc7qddopwmpkkh",
"routeId": "cmisc0a1000j87qddbnb7wiik",
"moleculeId": "weag10onzogfrqtx0vlewt9t",
"parentId": "cmisc0a1100ja7qddf5oejj41",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "weag10onzogfrqtx0vlewt9t",
"inchikey": "QGYKRMZPOOILBA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=N)NO"
},
"children": []
},
{
"id": "cmisc0a1100jd7qddglu2t1h2",
"routeId": "cmisc0a1000j87qddbnb7wiik",
"moleculeId": "s00kerr7wv29q360upss046f",
"parentId": "cmisc0a1100ja7qddf5oejj41",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s00kerr7wv29q360upss046f",
"inchikey": "RZWGTXHSYZGXKF-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1CC(=O)O"
},
"children": []
}
]
},
{
"id": "cmisc0a1100jb7qddal3cbrcn",
"routeId": "cmisc0a1000j87qddbnb7wiik",
"moleculeId": "g0l1px09fk2s0jn1s81k4iog",
"parentId": "cmisc0a1100j97qddks3z3d69",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g0l1px09fk2s0jn1s81k4iog",
"inchikey": "FVQKQPVVCKOWLM-UHFFFAOYSA-N",
"smiles": "NCCc1c[nH]c2ccc(Cl)cc12"
},
"children": []
}
]
}
}